3-(4-chlorophenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C20H23ClN4O — CID 11268730

IUPAC3-(4-chlorophenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCC(CC)N1CCn2c(=O)n(-c3ccc(Cl)cc3)c3nc(C)cc1c32
InChIInChI=1S/C20H23ClN4O/c1-4-15(5-2)23-10-11-24-18-17(23)12-13(3)22-19(18)25(20(24)26)16-8-6-14(21)7-9-16/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeyOQCPVMHNYALXOO-UHFFFAOYSA-N
MW370.88 g/mol
LogP4.16
Rot. Bonds4

About 3-(4-chlorophenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

3-(4-chlorophenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 11268730) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID11268730
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name3-(4-chlorophenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCC(CC)N1CCn2c(=O)n(-c3ccc(Cl)cc3)c3nc(C)cc1c32
InChIInChI=1S/C20H23ClN4O/c1-4-15(5-2)23-10-11-24-18-17(23)12-13(3)22-19(18)25(20(24)26)16-8-6-14(21)7-9-16/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeyOQCPVMHNYALXOO-UHFFFAOYSA-N
XLogP4.16
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(Butyl-ethyl-amino)-4-(2,4-dichloro-phenyl)-6-methyl-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-2-one
CID 11384238
3-(2,4-Dichlorophenyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 9824168
3-(4-Chlorophenyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 9887145
9-Heptan-4-yl-6-methyl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 9954503
3-(4-Chlorophenyl)-9-(1-methoxybutyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 11222924
3-(5-Chloro-2-pyridinyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 11246568
6-Methyl-9-pentan-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 11429605
3-{[4-(4-Chlorophenyl)piperazin-1-yl]methyl}-2,5,7-trimethylimidazo[1,2-c]pyrimidine
CID 45271691
(2S)-N-[1-(4-chlorophenyl)-3-cyclopentyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
CID 70980020
(2S)-N-[1-(4-chlorophenyl)-2-oxo-3,4-dihydropyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
CID 70980045
(2S)-N-[1-(3-chlorophenyl)-2-oxo-3-propan-2-yl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
CID 70980200
(2S)-N-[1,3-bis(4-chlorophenyl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
CID 70980534

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 3-(4-chlorophenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 11268730) is 3-(4-chlorophenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CCC(CC)N1CCn2c(=O)n(-c3ccc(Cl)cc3)c3nc(C)cc1c32.
What is the InChIKey of 3-(4-chlorophenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is OQCPVMHNYALXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O/c1-4-15(5-2)23-10-11-24-18-17(23)12-13(3)22-19(18)25(20(24)26)16-8-6-14(21)7-9-16/h6-9,12,15H,4-5,10-11H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
3-(4-chlorophenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 370.88 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 11268730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).